N-(1,3-benzodioxol-5-ylmethyl)-2-[6-chloro-4-(2-fluorophenyl)-2-oxoquinazolin-1-yl]acetamide

C24H17ClFN3O4 — CID 16875869

IUPACN-(1,3-benzodioxol-5-ylmethyl)-2-[6-chloro-4-(2-fluorophenyl)-2-oxoquinazolin-1-yl]acetamide
SMILESO=C(Cn1c(=O)nc(-c2ccccc2F)c2cc(Cl)ccc21)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C24H17ClFN3O4/c25-15-6-7-19-17(10-15)23(16-3-1-2-4-18(16)26)28-24(31)29(19)12-22(30)27-11-14-5-8-20-21(9-14)33-13-32-20/h1-10H,11-13H2,(H,27,30)
InChIKeyJKCAXKYYFHHWNP-UHFFFAOYSA-N
MW465.87 g/mol
LogP3.90
Rot. Bonds5

About N-(1,3-benzodioxol-5-ylmethyl)-2-[6-chloro-4-(2-fluorophenyl)-2-oxoquinazolin-1-yl]acetamide

N-(1,3-benzodioxol-5-ylmethyl)-2-[6-chloro-4-(2-fluorophenyl)-2-oxoquinazolin-1-yl]acetamide (PubChem CID 16875869) has the molecular formula C24H17ClFN3O4 and a molecular weight of 465.87 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-2-[6-chloro-4-(2-fluorophenyl)-2-oxoquinazolin-1-yl]acetamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-2-[6-chloro-4-(2-fluorophenyl)-2-oxoquinazolin-1-yl]acetamide
PubChem CID16875869
Molecular FormulaC24H17ClFN3O4
Molecular Weight465.87 g/mol
Exact Mass465.09
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-2-[6-chloro-4-(2-fluorophenyl)-2-oxoquinazolin-1-yl]acetamide
SMILESO=C(Cn1c(=O)nc(-c2ccccc2F)c2cc(Cl)ccc21)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C24H17ClFN3O4/c25-15-6-7-19-17(10-15)23(16-3-1-2-4-18(16)26)28-24(31)29(19)12-22(30)27-11-14-5-8-20-21(9-14)33-13-32-20/h1-10H,11-13H2,(H,27,30)
InChIKeyJKCAXKYYFHHWNP-UHFFFAOYSA-N
XLogP3.90
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.87
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[6-chloro-4-(2-fluorophenyl)-2-oxoquinazolin-1-yl]acetamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[6-chloro-4-(2-fluorophenyl)-2-oxoquinazolin-1-yl]acetamide (CID 16875869) is N-(1,3-benzodioxol-5-ylmethyl)-2-[6-chloro-4-(2-fluorophenyl)-2-oxoquinazolin-1-yl]acetamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-2-[6-chloro-4-(2-fluorophenyl)-2-oxoquinazolin-1-yl]acetamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-2-[6-chloro-4-(2-fluorophenyl)-2-oxoquinazolin-1-yl]acetamide is O=C(Cn1c(=O)nc(-c2ccccc2F)c2cc(Cl)ccc21)NCc1ccc2c(c1)OCO2.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-2-[6-chloro-4-(2-fluorophenyl)-2-oxoquinazolin-1-yl]acetamide?
The InChIKey is JKCAXKYYFHHWNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17ClFN3O4/c25-15-6-7-19-17(10-15)23(16-3-1-2-4-18(16)26)28-24(31)29(19)12-22(30)27-11-14-5-8-20-21(9-14)33-13-32-20/h1-10H,11-13H2,(H,27,30).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-2-[6-chloro-4-(2-fluorophenyl)-2-oxoquinazolin-1-yl]acetamide?
N-(1,3-benzodioxol-5-ylmethyl)-2-[6-chloro-4-(2-fluorophenyl)-2-oxoquinazolin-1-yl]acetamide has a molecular weight of 465.87 g/mol, XLogP of 3.90, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-2-[6-chloro-4-(2-fluorophenyl)-2-oxoquinazolin-1-yl]acetamide is sourced from PubChem (CID 16875869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).